Molecule

ID:38659

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₆N₂O₄
Molecular Mass
336.34134
Exact Mass
336.111007
Charge
0
InChI
InChI=1S/C19H16N2O4/c20-10-9-17(18(22)23)21-19(24)25-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9,11H2,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKey
FJSOTHAUCCEZLI-KRWDZBQOSA-N
Canonic Smiles
N#CC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@H](CC#N)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
2.2720833
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.59080195
LogD (pH = 7.4)
-1.0572193
Log P
2.4614542
Molar Refractivity
89.5918
Polarizability
35.68102
Polar Surface Area
99.42
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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